4-(METHYLTHIO)BUTANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 4-(METHYLTHIO)-1-BUTANOL |
| CAS number: | 20582-85-8 |
| JECFA number: | 462 |
| FEMA number: | 3600 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/148 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 519793 |
| IUPAC Name | 4-methylsulfanylbutan-1-ol |
| InChI | InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3 |
| InChI Key | JNTVUHZXIJFHAU-UHFFFAOYSA-N |
| Canonical SMILES | CSCCCCO |
| Molecular Formula | C5H12OS |
| Wikipedia | 4-(methylthio)butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.21 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 31.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A C A A A C A C k w A K C A A A A A g g A A A A A A A A A A A A A A B A A A A A A A A A A E A A g A A A A Q A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 45.5 |
| Monoisotopic Mass | 120.061 |
| Exact Mass | 120.061 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9753 |
| Human Intestinal Absorption | HIA+ | 0.9868 |
| Caco-2 Permeability | Caco2+ | 0.6880 |
| P-glycoprotein Substrate | Non-substrate | 0.5376 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9266 |
| Non-inhibitor | 0.9649 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8260 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7665 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7650 |
| CYP450 2D6 Substrate | Non-substrate | 0.7929 |
| CYP450 3A4 Substrate | Non-substrate | 0.6901 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8528 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9203 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9597 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9631 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9700 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7953 |
| Non-inhibitor | 0.8064 | |
| AMES Toxicity | Non AMES toxic | 0.9664 |
| Carcinogens | Non-carcinogens | 0.7389 |
| Fish Toxicity | Low FHMT | 0.5242 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9724 |
| Honey Bee Toxicity | High HBT | 0.6956 |
| Biodegradation | Not ready biodegradable | 0.6255 |
| Acute Oral Toxicity | IV | 0.6583 |
| Carcinogenicity (Three-class) | Non-required | 0.5519 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8452 | LogS |
| Caco-2 Permeability | 1.5018 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3262 | LD50, mol/kg |
| Fish Toxicity | 2.7693 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8787 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Dialkylthioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkylthioethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire